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9FX5
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BU of 9fx5 by Molmil
Crystal structure of Cryo2RT Thaumatin at 296K
Descriptor: L(+)-TARTARIC ACID, Thaumatin I
Authors:Huang, C.Y, Aumonier, S, Olieric, V, Wang, M.
Deposit date:2024-07-01
Release date:2024-07-31
Last modified:2024-08-14
Method:X-RAY DIFFRACTION (1.592 Å)
Cite:Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
5T8F
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BU of 5t8f by Molmil
p110delta/p85alpha with taselisib (GDC-0032)
Descriptor: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Moertl, M, Steinbacher, S, Eigenbrot, C.
Deposit date:2016-09-07
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
9FX4
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BU of 9fx4 by Molmil
Crystal structure of Cryo2RT Thaumatin at 100K
Descriptor: L(+)-TARTARIC ACID, Thaumatin I
Authors:Huang, C.Y, Aumonier, S, Olieric, V, Wang, M.
Deposit date:2024-07-01
Release date:2024-07-31
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
9CET
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BU of 9cet by Molmil
Guillardia theta Fanzor (GtFz) State 3
Descriptor: DNA (28-MER), DNA (5'-D(P*AP*TP*GP*AP*CP*TP*TP*CP*TP*CP*TP*TP*AP*AP*AP*GP*GP*CP*CP*CP*CP*GP*GP*G)-3'), Maltose/maltodextrin-binding periplasmic protein,Guillardia theta Fanzor1, ...
Authors:Xu, P, Saito, M, Zhang, F.
Deposit date:2024-06-27
Release date:2024-09-11
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural insights into the diversity and DNA cleavage mechanism of Fanzor.
Cell, 187, 2024
9FX6
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BU of 9fx6 by Molmil
Crystal structure of Cryo2RT SARS-CoV-2 main protease at 100K
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M.
Deposit date:2024-07-01
Release date:2024-07-31
Last modified:2024-08-14
Method:X-RAY DIFFRACTION (2.227 Å)
Cite:Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
9CGZ
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BU of 9cgz by Molmil
Alzheimer's Disease Seeded Mixed 0N4R and 0N3R Tau Fibrils
Descriptor: Isoform Fetal-tau of Microtubule-associated protein tau
Authors:Duan, P, Dregni, A.J, Xu, H, Changolkar, L, Lee, V.M.-Y, Hong, M.
Deposit date:2024-07-01
Release date:2024-09-11
Last modified:2024-10-02
Method:ELECTRON MICROSCOPY (2.69 Å)
Cite:Alzheimer's disease seeded tau forms paired helical filaments yet lacks seeding potential.
J.Biol.Chem., 300, 2024
6EY9
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BU of 6ey9 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
9CF1
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BU of 9cf1 by Molmil
Parasitella parasitica Fanzor (PpFz) State 2
Descriptor: DNA non-target strand, DNA target strand, Maltose/maltodextrin-binding periplasmic protein,Parasitella parasitica Fanzor 1, ...
Authors:Xu, P, Saito, M, Zhang, F.
Deposit date:2024-06-27
Release date:2024-09-11
Last modified:2024-10-02
Method:ELECTRON MICROSCOPY (3.52 Å)
Cite:Structural insights into the diversity and DNA cleavage mechanism of Fanzor.
Cell, 187, 2024
9FQI
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BU of 9fqi by Molmil
E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7)
Descriptor: 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2024-06-17
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
8ZDV
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BU of 8zdv by Molmil
The cryoEM structure of H5N8 HA in an auto inhibited state
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Li, R, Gao, J, Wang, L, Gui, M, Xiang, Y.
Deposit date:2024-05-03
Release date:2024-09-25
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Multivalent interactions between fully glycosylated influenza virus hemagglutinins mediated by glycans at distinct N-glycosylation sites
To Be Published
9EOF
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BU of 9eof by Molmil
Structure of the human INTS5/8/10/15 subcomplex
Descriptor: Integrator complex subunit 10, Integrator complex subunit 15, Integrator complex subunit 5, ...
Authors:Razew, M, Galej, W.P.
Deposit date:2024-03-14
Release date:2024-06-12
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (7.7 Å)
Cite:Structural basis of the Integrator complex assembly and association with transcription factors.
Mol.Cell, 84, 2024
9FZD
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BU of 9fzd by Molmil
Structure of OmpA-long in complex with nanobody Nb39
Descriptor: Nanobody 39, Outer membrane protein A
Authors:Ackle, F, Sorgenfrei, M, Seeger, M.A.
Deposit date:2024-07-05
Release date:2024-07-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rapid detection and capture of clinical Escherichia coli strains mediated by OmpA-targeting nanobodies
To Be Published
9J1S
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BU of 9j1s by Molmil
Human replication protein A: RPA70 subunit N-terminal domain
Descriptor: Replication protein A 70 kDa DNA-binding subunit
Authors:Chakraborty, M, Ganguly, S.S, Das, A.K, Ganguly, A.
Deposit date:2024-08-05
Release date:2024-10-09
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Human replication protein A: RPA70 subunit N-terminal domain
To Be Published
8ZYN
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BU of 8zyn by Molmil
Cryo-EM Structure of inhibitor-free hERG Channel
Descriptor: Potassium voltage-gated channel subfamily H member 2
Authors:Miyashita, Y, Moriya, T, Kato, T, Kawasaki, M, Yasuda, Y, Adachi, N, Suzuki, K, Ogasawara, S, Saito, T, Senda, T, Murata, T.
Deposit date:2024-06-18
Release date:2024-09-18
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.27 Å)
Cite:Improved higher resolution cryo-EM structures reveal the binding modes of hERG channel inhibitors.
Structure, 2024
9CI9
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BU of 9ci9 by Molmil
Crystal structure of human polymerase eta with incoming dCMPnPP nucleotide across threofuranosyl thymidine in DNA template at extension stage
Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*A)-3'), DNA (5'-D(*CP*AP*TP*GP*(TFT)P*TP*GP*AP*CP*GP*CP*T)-3'), ...
Authors:Tomar, R, Stone, M.P, Egli, M.
Deposit date:2024-07-02
Release date:2024-09-18
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:DNA Replication across alpha-l-(3'-2')-Threofuranosyl Nucleotides Mediated by Human DNA Polymerase eta.
Biochemistry, 63, 2024
9G2A
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BU of 9g2a by Molmil
Staphylococcus aureus MazF in complex with nanobody 4
Descriptor: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endoribonuclease MazF, ...
Authors:Prolic-Kalinsek, M, Zorzini, V, Haesaerts, S, Loris, R.
Deposit date:2024-07-10
Release date:2024-07-17
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.046594 Å)
Cite:Staphylococcus aureus MazF in complex with nanobody 4.
To Be Published
9GAG
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BU of 9gag by Molmil
Human PEX5 TPR domain in complex with PEX14 KIPSWQIPV peptide
Descriptor: Peroxisomal membrane protein PEX14, Peroxisomal targeting signal 1 receptor
Authors:Emmanouilidis, L, Gaussmann, S, Sattler, M.
Deposit date:2024-07-27
Release date:2024-09-11
Method:SOLUTION NMR
Cite:Humain complexn PEX5 TPR domain with PEX14 KIPSWQIPV peptide
To Be Published
9FYO
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BU of 9fyo by Molmil
Lacto-N-biosidase from Trueperella pyogenes
Descriptor: NICKEL (II) ION, TrpyGH20, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Vuillemin, M, Siebenhaar, S, Zeuner, B, Morth, J.P.
Deposit date:2024-07-03
Release date:2024-10-09
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Discovery of Lacto-N-biosidases and a Novel N-Acetyllactosaminidase Activity in the CAZy Family GH20: Functional Diversity and Structural Insights.
Chembiochem, 2024
8ZYP
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BU of 8zyp by Molmil
Cryo-EM Structure of E-4031-bound hERG Channel
Descriptor: Potassium voltage-gated channel subfamily H member 2, ~{N}-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide
Authors:Miyashita, Y, Moriya, T, Kato, T, Kawasaki, M, Yasuda, Y, Adachi, N, Suzuki, K, Ogasawara, S, Saito, T, Senda, T, Murata, T.
Deposit date:2024-06-18
Release date:2024-09-18
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.19 Å)
Cite:Improved higher resolution cryo-EM structures reveal the binding modes of hERG channel inhibitors.
Structure, 2024
9EOC
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BU of 9eoc by Molmil
Structure of the Integrator arm module containing INTS10/13/14 subunits
Descriptor: Integrator complex subunit 10, Integrator complex subunit 13, Integrator complex subunit 14, ...
Authors:Razew, M, Galej, W.P.
Deposit date:2024-03-14
Release date:2024-06-12
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural basis of the Integrator complex assembly and association with transcription factors.
Mol.Cell, 84, 2024
9G0K
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BU of 9g0k by Molmil
CysG(N-16) in complex with SAH (metal free, cocrystallization in presence of EDTA) from Kitasatospora cystarginea
Descriptor: 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, SAM-dependent methyltransferase
Authors:Kuttenlochner, W, Beller, P, Kaysser, L, Groll, M.
Deposit date:2024-07-08
Release date:2024-07-17
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
J.Biol.Chem., 300, 2024
9FA7
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BU of 9fa7 by Molmil
Structure of the Integrator arm module containing subunits INTS10/13/14/15 (state 3)
Descriptor: Integrator complex subunit 10, Integrator complex subunit 13, Integrator complex subunit 14, ...
Authors:Razew, M, Galej, W.P.
Deposit date:2024-05-10
Release date:2024-06-12
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structural basis of the Integrator complex assembly and association with transcription factors.
Mol.Cell, 84, 2024
9EV4
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BU of 9ev4 by Molmil
Pyruvate:quinone oxidoreductase (PQO) from Corynebacterium glutamicum CS176
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Thiamine pyrophosphate-requiring enzymes [acetolactate synthase, pyruvate dehydrogenase (Cytochrome), ...
Authors:Da Silva Lameira, C, Muenssinger, S, Yang, L, Eikmanns, B.J, Bellinzoni, M.
Deposit date:2024-03-28
Release date:2024-08-07
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.474 Å)
Cite:Corynebacterium glutamicum pyruvate:quinone oxidoreductase: an enigmatic metabolic enzyme with unusual structural features.
Febs J., 291, 2024
9FCX
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BU of 9fcx by Molmil
CysG(N-16)-H121N mutant in complex with SAH from Kitasatospora cystarginea
Descriptor: 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, SAM-dependent methyltransferase
Authors:Kuttenlochner, W, Beller, P, Kaysser, L, Groll, M.
Deposit date:2024-05-16
Release date:2024-08-21
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
J.Biol.Chem., 300, 2024
9C1U
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BU of 9c1u by Molmil
Cryo-EM Structure of a Tm1C Fibril
Descriptor: Tropomyosin 1 I/C
Authors:Fonda, B.D, Kato, M, Li, Y, Murray, D.T.
Deposit date:2024-05-29
Release date:2024-10-09
Method:ELECTRON MICROSCOPY (2.31 Å)
Cite:Cryo-EM and solid state NMR together provide a more comprehensive structural investigation of protein fibrils.
Protein Sci., 33, 2024

226707

数据于2024-10-30公开中

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